6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide

C47H63N11O5 — CID 146396688

IUPAC6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCN4CCN(CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C47H63N11O5/c1-32(2)38-30-49-58-43(38)52-47(63-36-19-23-54(3)24-20-36)53-46(58)48-29-33-13-15-35(16-14-33)50-41(59)12-5-4-6-21-55-25-27-56(28-26-55)22-8-10-34-9-7-11-37-39(34)31-57(45(37)62)40-17-18-42(60)51-44(40)61/h7,9,11,13-16,30,32,36,40H,4-6,8,10,12,17-29,31H2,1-3H3,(H,50,59)(H,48,52,53)(H,51,60,61)
InChIKeyWLJYLCXUUZROCL-UHFFFAOYSA-N
MW862.09 g/mol
LogP4.84
Rot. Bonds18

About 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide

6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide (PubChem CID 146396688) has the molecular formula C47H63N11O5 and a molecular weight of 862.09 g/mol. Its IUPAC name is 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
PubChem CID146396688
Molecular FormulaC47H63N11O5
Molecular Weight862.09 g/mol
Exact Mass861.50
IUPAC Name6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCN4CCN(CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C47H63N11O5/c1-32(2)38-30-49-58-43(38)52-47(63-36-19-23-54(3)24-20-36)53-46(58)48-29-33-13-15-35(16-14-33)50-41(59)12-5-4-6-21-55-25-27-56(28-26-55)22-8-10-34-9-7-11-37-39(34)31-57(45(37)62)40-17-18-42(60)51-44(40)61/h7,9,11,13-16,30,32,36,40H,4-6,8,10,12,17-29,31H2,1-3H3,(H,50,59)(H,48,52,53)(H,51,60,61)
InChIKeyWLJYLCXUUZROCL-UHFFFAOYSA-N
XLogP4.84
TPSA169.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide?
The IUPAC name of 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide (CID 146396688) is 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide.
What is the SMILES notation for 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide?
The canonical SMILES for 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCN4CCN(CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide?
The InChIKey is WLJYLCXUUZROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N11O5/c1-32(2)38-30-49-58-43(38)52-47(63-36-19-23-54(3)24-20-36)53-46(58)48-29-33-13-15-35(16-14-33)50-41(59)12-5-4-6-21-55-25-27-56(28-26-55)22-8-10-34-9-7-11-37-39(34)31-57(45(37)62)40-17-18-42(60)51-44(40)61/h7,9,11,13-16,30,32,36,40H,4-6,8,10,12,17-29,31H2,1-3H3,(H,50,59)(H,48,52,53)(H,51,60,61).
What are the key properties of 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide?
6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide has a molecular weight of 862.09 g/mol, XLogP of 4.84, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide is sourced from PubChem (CID 146396688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).